2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide

C12H14N2O2S6 — CID 102079913

IUPAC2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide
SMILESCNC(=O)C1=C(C(=O)NC)SC(=C2SC(SC)=C(SC)S2)S1
InChIInChI=1S/C12H14N2O2S6/c1-13-7(15)5-6(8(16)14-2)20-11(19-5)12-21-9(17-3)10(18-4)22-12/h1-4H3,(H,13,15)(H,14,16)
InChIKeyMCZYFCLYGIDOAN-UHFFFAOYSA-N
MW410.66 g/mol
LogP3.63
Rot. Bonds4

About 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide

2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide (PubChem CID 102079913) has the molecular formula C12H14N2O2S6 and a molecular weight of 410.66 g/mol. Its IUPAC name is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide.

Molecular Properties

Compound Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide
PubChem CID102079913
Molecular FormulaC12H14N2O2S6
Molecular Weight410.66 g/mol
Exact Mass409.94
IUPAC Name2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide
SMILESCNC(=O)C1=C(C(=O)NC)SC(=C2SC(SC)=C(SC)S2)S1
InChIInChI=1S/C12H14N2O2S6/c1-13-7(15)5-6(8(16)14-2)20-11(19-5)12-21-9(17-3)10(18-4)22-12/h1-4H3,(H,13,15)(H,14,16)
InChIKeyMCZYFCLYGIDOAN-UHFFFAOYSA-N
XLogP3.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.66
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide?
The IUPAC name of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide (CID 102079913) is 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide.
What is the SMILES notation for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide?
The canonical SMILES for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide is CNC(=O)C1=C(C(=O)NC)SC(=C2SC(SC)=C(SC)S2)S1.
What is the InChIKey of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide?
The InChIKey is MCZYFCLYGIDOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S6/c1-13-7(15)5-6(8(16)14-2)20-11(19-5)12-21-9(17-3)10(18-4)22-12/h1-4H3,(H,13,15)(H,14,16).
What are the key properties of 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide?
2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide has a molecular weight of 410.66 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-N,5-N-dimethyl-1,3-dithiole-4,5-dicarboxamide is sourced from PubChem (CID 102079913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).